Publication
Title
Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization
Author
Abstract
We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters.
Language
English
Source (journal)
2D materials. - Bristol, 2014, currens
Publication
Bristol : IOP Publishing, 2014
ISSN
2053-1583 [online]
Volume/pages
1:2(2014), 8 p.
Article Reference
021004
ISI
000353650400004
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Project info
2D-NANOLATTICES: Strongly anisotropic Graphite-like semiconductor/dielectric 2D nanolattices
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 20.07.2016
Last edited 06.12.2017
To cite this reference